N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine

C23H24F2N4O2S — CID 59535004

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H24F2N4O2S/c24-23(25)22-12-15(4-8-27-22)17-11-16-3-7-26-14-20(16)21(13-17)28-18-5-9-29(10-6-18)32(30,31)19-1-2-19/h3-4,7-8,11-14,18-19,23,28H,1-2,5-6,9-10H2
InChIKeyCUAFYNLXPSDIHA-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.60
Rot. Bonds6

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine (PubChem CID 59535004) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine
PubChem CID59535004
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H24F2N4O2S/c24-23(25)22-12-15(4-8-27-22)17-11-16-3-7-26-14-20(16)21(13-17)28-18-5-9-29(10-6-18)32(30,31)19-1-2-19/h3-4,7-8,11-14,18-19,23,28H,1-2,5-6,9-10H2
InChIKeyCUAFYNLXPSDIHA-UHFFFAOYSA-N
XLogP4.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine (CID 59535004) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine is O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccnc(C(F)F)c3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
The InChIKey is CUAFYNLXPSDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c24-23(25)22-12-15(4-8-27-22)17-11-16-3-7-26-14-20(16)21(13-17)28-18-5-9-29(10-6-18)32(30,31)19-1-2-19/h3-4,7-8,11-14,18-19,23,28H,1-2,5-6,9-10H2.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine has a molecular weight of 458.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[2-(difluoromethyl)-4-pyridinyl]isoquinolin-8-amine is sourced from PubChem (CID 59535004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).